pentakis(2-methylpropane);1,2,4-oxadiazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole

C33H64N8O2S2 — CID 159025368

IUPACpentakis(2-methylpropane);1,2,4-oxadiazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cn[nH]c1.c1cocn1.c1cscn1.c1ncon1.c1nncs1
InChIInChI=1S/5C4H10.C3H4N2.C3H3NO.C3H3NS.C2H2N2O.C2H2N2S/c5*1-4(2)3;1-2-4-5-3-1;2*1-2-5-3-4-1;1-3-2-5-4-1;1-3-4-2-5-1/h5*4H,1-3H3;1-3H,(H,4,5);2*1-3H;2*1-2H
InChIKeyJUFHAKXSZIGGBA-UHFFFAOYSA-N
MW669.06 g/mol
LogP11.15
Rot. Bonds

About pentakis(2-methylpropane);1,2,4-oxadiazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole

pentakis(2-methylpropane);1,2,4-oxadiazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole (PubChem CID 159025368) has the molecular formula C33H64N8O2S2 and a molecular weight of 669.06 g/mol. Its IUPAC name is pentakis(2-methylpropane);1,2,4-oxadiazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole.

Molecular Properties

Compound Namepentakis(2-methylpropane);1,2,4-oxadiazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole
PubChem CID159025368
Molecular FormulaC33H64N8O2S2
Molecular Weight669.06 g/mol
Exact Mass668.46
IUPAC Namepentakis(2-methylpropane);1,2,4-oxadiazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cn[nH]c1.c1cocn1.c1cscn1.c1ncon1.c1nncs1
InChIInChI=1S/5C4H10.C3H4N2.C3H3NO.C3H3NS.C2H2N2O.C2H2N2S/c5*1-4(2)3;1-2-4-5-3-1;2*1-2-5-3-4-1;1-3-2-5-4-1;1-3-4-2-5-1/h5*4H,1-3H3;1-3H,(H,4,5);2*1-3H;2*1-2H
InChIKeyJUFHAKXSZIGGBA-UHFFFAOYSA-N
XLogP11.15
TPSA132.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.06
LogP ≤ 511.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

methane;pentakis(2-methylpropane);1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole;1H-1,2,4-triazole
CID 157192021
1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole)
CID 157227576
1,2,4-oxadiazole;1,2,5-oxadiazole;1,3-oxazole;bis(1H-pyrazole);bis(thiadiazole);1,2,5-thiadiazole;1,3,4-thiadiazole;bis(1,2-thiazole);bis(1,3-thiazole);2H-triazole
CID 158070903
bis(1H-imidazole);bis(1,2,4-oxadiazole);1,3,4-oxadiazole;bis(1,3-oxazole);tris(1H-pyrazole);1,2,4-thiadiazole;1,3,4-thiadiazole;bis(1,3-thiazole);1H-1,2,4-triazole
CID 158264419
1H-imidazole;octakis(2-methylpropane);1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole
CID 159190259
1H-imidazole;decakis(2-methylpropane);1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;3-propan-2-yl-1,2,5-thiadiazole;1H-pyrazole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole
CID 160209236

Frequently Asked Questions

What is the IUPAC name of pentakis(2-methylpropane);1,2,4-oxadiazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole?
The IUPAC name of pentakis(2-methylpropane);1,2,4-oxadiazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole (CID 159025368) is pentakis(2-methylpropane);1,2,4-oxadiazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole.
What is the SMILES notation for pentakis(2-methylpropane);1,2,4-oxadiazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole?
The canonical SMILES for pentakis(2-methylpropane);1,2,4-oxadiazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cn[nH]c1.c1cocn1.c1cscn1.c1ncon1.c1nncs1.
What is the InChIKey of pentakis(2-methylpropane);1,2,4-oxadiazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole?
The InChIKey is JUFHAKXSZIGGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/5C4H10.C3H4N2.C3H3NO.C3H3NS.C2H2N2O.C2H2N2S/c5*1-4(2)3;1-2-4-5-3-1;2*1-2-5-3-4-1;1-3-2-5-4-1;1-3-4-2-5-1/h5*4H,1-3H3;1-3H,(H,4,5);2*1-3H;2*1-2H.
What are the key properties of pentakis(2-methylpropane);1,2,4-oxadiazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole?
pentakis(2-methylpropane);1,2,4-oxadiazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole has a molecular weight of 669.06 g/mol, XLogP of 11.15, 0 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(2-methylpropane);1,2,4-oxadiazole;1,3-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,3-thiazole is sourced from PubChem (CID 159025368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).